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The general importance of electrostatic effects on catalysis is well appreciated, but their use in catalyst design is both promising and challenging. This Perspective discusses recent progress and future directions towards computational optimization of biological and chemical catalysis in terms of electric fields and their connections to experimental catalytic systems.
The histidine brace found in certain copper oxidases enables the oxidation of strong C–H bonds in organic substrates. This Perspective highlights and discusses the possible structural and electronic features of this motif and how these features underlie its role in challenging oxidative catalysis.
Homogeneous, heterogeneous and enzyme catalysts each provide distinct advantages and disadvantages. This Perspective discusses important approaches, benefits and challenges of constructing hybrid catalysts, revealing their potential to improve various catalytic processes.
